#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007715
loop_
_publ_author_name
'Agron, P. A.'
'Busing, W. R.'
_publ_section_title
;
 Calcium and strontium dichloride hexahydrates by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              141
_journal_page_last               143
_journal_paper_doi               10.1107/S0108270186097007
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'Ca Cl2 H12 O6'
_chemical_name_mineral           Antarcticite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.8759
_cell_length_b                   7.8758
_cell_length_c                   3.9545
_cell_formula_units_Z            1
_cell_volume                     212.431
_database_code_amcsd             0010027
_exptl_crystal_density_diffrn    1.712
_cod_original_formula_sum        'Ca Cl2 O6 H12'
_cod_database_code               9007715
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.00000 0.00000 0.01786
Cl 0.33330 0.66670 0.42490 0.02736
O1 0.31140 0.00000 0.00000 0.02862
O2 -0.21320 0.00000 0.50000 0.02457
H1 0.43260 0.09880 -0.09260 0.05231
H2 -0.23300 0.11130 0.48350 0.04534
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010027
